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- ChemComp-LE6: (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: LE6
NameName: (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms: Dapagliflozin

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Chemical information

Composition
Formula: C21H25ClO6 / Number of atoms: 53 / Formula weight: 408.873 / Formal charge: 0
Others

8hez

Type: non-polymer / PDB classification: HETAIN / Three letter code: LE6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HEZ
History
Create componentNov 18, 2022
Initial releaseNov 15, 2023
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)Cc2cc(ccc2Cl)C3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)Cc2cc(ccc2Cl)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.06InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

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InChIKey

InChI 1.06JVHXJTBJCFBINQ-ADAARDCZSA-N

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PDB entries

Showing all 1 items

PDB-8hez:
Structure of human SGLT2-MAP17 complex with Dapagliflozin

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